Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

Journal of Chemical Physics

Volumn 137, Issue 7, 2012, Pages

  Hassan, Sergio A ^a  

^a NATIONAL INSTITUTES OF HEALTH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARBITRARY SHAPE; CHARGE REDISTRIBUTION; COMPUTATIONALLY EFFICIENT; CONVENTIONAL METHODS; DIELECTRIC RESPONSE; DYNAMICS SIMULATION; ELECTRON STRUCTURES; ELECTROSTATIC POTENTIALS; LOCAL DIELECTRICS; MACROMOLECULAR FORCE FIELD; NUMERICAL CALCULATION; ON-THE-FLY; PARALLELIZATIONS; POLARIZABLE FORCE FIELD; POLARIZABLE LIQUID; QUANTUM CHEMICAL CALCULATIONS; SELF-CONSISTENT METHOD; SELF-CONSISTENT TREATMENT; SPATIAL VARIATIONS; STRUCTURE AND DYNAMICS;

CHARGE DISTRIBUTION; CHARGE TRANSFER; DYNAMICS; ELECTROSTATICS; NUCLEIC ACIDS; PERMITTIVITY; QUANTUM CHEMISTRY; STRUCTURAL OPTIMIZATION;

LIQUIDS;

ELECTROLYTE; NUCLEIC ACID; POLYMER; PROTEIN;

ARTICLE; CHEMISTRY; MACROMOLECULE; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY; STATIC ELECTRICITY;

ELECTROLYTES; MACROMOLECULAR SUBSTANCES; MOLECULAR DYNAMICS SIMULATION; NUCLEIC ACIDS; POLYMERS; PROTEINS; SOLUTIONS; STATIC ELECTRICITY;

EID: 84865454330     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4742910     Document Type: Article

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